(5-{2-[3-(4-fluorophenyl)oxolan-3-yl]-1H-imidazol-1-yl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase编号: 450746
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(n(c2cc3nc([nH]c3cc2)CO)ccn1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)n1ccnc1C1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4O2/c22-15-3-1-14(2-4-15)21(7-10-28-13-21)20-23-8-9-26(20)16-5-6-17-18(11-16)25-19(12-27)24-17/h1-6,8-9,11,27H,7,10,12-13H2,(H,24,25)
• InChIKey: ZJWGIDHIMDUISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{2-[3-(4-fluorophenyl)oxolan-3-yl]-1H-imidazol-1-yl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC传统名: (5-{2-[3-(4-fluorophenyl)oxolan-3-yl]imidazol-1-yl}-1H-1,3-benzodiazol-2-yl)methanol
• 别名: (5-{2-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1H-imidazol-1-yl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.013763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7840894
• LogD (pH = 7.4): 2.3966544
• Log P: 2.4164147
• 摩尔折射率: 122.803 cm^3
• 极化性: 40.66991 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4